MMsINC Database Search


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MMsINC code: MMs02345971

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

OC(=O)c1cc(ncc1CN)C

InChI:

InChI=1/C8H10N2O2/c1-5-2-7(8(11)12)6(3-9)4-10-5/h2,4H,3,9H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1875 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -0.07445	SlogP: 0.81332	Reactive groups: 0

Topological Properties
Globularity: 0.0660176	Sterimol/B1: 2.71049	Sterimol/B2: 2.74887	Sterimol/B3: 3.84718
Sterimol/B4: 5.4996	Sterimol/L: 10.6144

Surface and Volume Properties
Accessible surface: 355.935	Positive charged surface: 260.54	Negative charged surface: 95.3949	Volume: 157.625
Hydrophobic surface: 193.36	Hydrophilic surface: 162.575

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.